3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid

C15H19NO2 — CID 77008830

IUPAC3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCC1CC1CN(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H19NO2/c1-11-9-13(11)10-16(2)14-6-3-12(4-7-14)5-8-15(17)18/h3-8,11,13H,9-10H2,1-2H3,(H,17,18)
InChIKeyIQVIHPGHUMTJIP-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid

3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 77008830) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
PubChem CID77008830
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCC1CC1CN(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H19NO2/c1-11-9-13(11)10-16(2)14-6-3-12(4-7-14)5-8-15(17)18/h3-8,11,13H,9-10H2,1-2H3,(H,17,18)
InChIKeyIQVIHPGHUMTJIP-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76988500
3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 79319739
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
1-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]ethanol
CID 63866230
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767
2-[(4-chloro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221367
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid (CID 77008830) is 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid is CC1CC1CN(C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is IQVIHPGHUMTJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-9-13(11)10-16(2)14-6-3-12(4-7-14)5-8-15(17)18/h3-8,11,13H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid?
3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77008830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).